cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C18H16IN3O4S2 — CID 58703269

IUPACcis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(I)cn2)s1)C(=O)O
InChIInChI=1S/C18H16IN3O4S2/c1-11-16(12-5-3-2-4-6-12)18(11,17(23)24)21-28(25,26)15-8-7-14(27-15)22-10-13(19)9-20-22/h2-11,16,21H,1H3,(H,23,24)/t11-,16?,18-/m0/s1
InChIKeyHSFFQNQNHFXXLH-GQWBRKQSSA-N
MW529.38 g/mol
LogP3.07
Rot. Bonds6

About cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 58703269) has the molecular formula C18H16IN3O4S2 and a molecular weight of 529.38 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID58703269
Molecular FormulaC18H16IN3O4S2
Molecular Weight529.38 g/mol
Exact Mass528.96
IUPAC Namecis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(I)cn2)s1)C(=O)O
InChIInChI=1S/C18H16IN3O4S2/c1-11-16(12-5-3-2-4-6-12)18(11,17(23)24)21-28(25,26)15-8-7-14(27-15)22-10-13(19)9-20-22/h2-11,16,21H,1H3,(H,23,24)/t11-,16?,18-/m0/s1
InChIKeyHSFFQNQNHFXXLH-GQWBRKQSSA-N
XLogP3.07
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 58703269) is cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is C[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(I)cn2)s1)C(=O)O.
What is the InChIKey of cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is HSFFQNQNHFXXLH-GQWBRKQSSA-N. The full InChI is InChI=1S/C18H16IN3O4S2/c1-11-16(12-5-3-2-4-6-12)18(11,17(23)24)21-28(25,26)15-8-7-14(27-15)22-10-13(19)9-20-22/h2-11,16,21H,1H3,(H,23,24)/t11-,16?,18-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 529.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[[5-(4-iodopyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 58703269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).